Center for Molecular Modeling - P.F. Smet

Identification of vanadium dopant sites in the metal–organic framework DUT-5(Al)

alexander — Fri, 09 Apr 2021 12:48:28 +0000

K. Maes, L.I.D.J. Martin, S. Khelifi, A.E.J. Hoffman, K. Leus, P. Van der Voort, E. Goovaerts, P.F. Smet, V. Van Speybroeck, F. Callens, H. Vrielinck

Physical Chemistry Chemical Physics (PCCP)

23, 7088-7100

2021

Abstract

Studying the structural environment of the V^IV ions doped in the metal–organic framework (MOF) DUT-5(Al) ((Al^IIIOH)BPDC) with electron paramagnetic resonance (EPR) reveals four different vanadium-related spectral components. The spin-Hamiltonian parameters are derived by analysis of X-, Q- and W-band powder EPR spectra. Complementary Q-band Electron Nuclear DOuble Resonance (ENDOR) experiments, Scanning Electron Microscopy (SEM), Energy Dispersive X-ray spectroscopy (EDX), X-Ray Diffraction (XRD) and Fourier Transform InfraRed (FTIR) measurements are performed to investigate the origin of these spectral components. Two spectral components with well resolved ⁵¹V hyperfine structure are visible, one corresponding to V^IV=O substitution in a large (or open) pore and one to a narrow (or closed) pore variant of this MOF. Furthermore, a broad structureless Lorentzian line assigned to interacting vanadyl centers in each other's close neighborhood grows with increasing V-concentration. The last spectral component is best visible at low V-concentrations. We tentatively attribute it to (V^IV=O)²⁺ linked with DMF or dimethylamine in the pores of the MOF. Simulations using these four spectral components convincingly reproduce the experimental spectra and allow to estimate the contribution of each vanadyl species as a function of V-concentration.

DOI

http://dx.doi.org/10.1039/D1CP00695A

Private attachment

PublishedPaper.pdf

First-principles study of antisite defect configurations in ZnGa2O4:Cr persistent phosphors

kurt — Wed, 27 Jan 2016 11:24:02 +0000

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet

Inorganic Chemistry

55 (5), 2402–2412

2016

Abstract

First-principles simulations on zinc gallate solid phosphors (ZGO) containing a chromium dopant and antisite defects rationalize the attractive interactions between the various elements. A large number of antisite pair configurations is investigated and compared with isolated antisite defects. Defect energies point out the stability of the antisite defects in ZGO. Local structural distortions are reported, and charge transfer mechanisms are analyzed based on theoretical density of states and Hirshfeld-I charges.

DOI

http://dx.doi.org/10.1021/acs.inorgchem.5b02805

Private attachment

16-Inorganic-Chem-55(5)2402-DeVos.pdf

Combined theoretical-experimental study of chromium doped zinc gallate phosphor

arthur — Mon, 24 Jun 2019 10:40:26 +0000

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet

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Poster

Conference / event / venue

MolSim 2016: Understanding Molecular Simulations

Amsterdam, Netherland

Wednesday, 6 January, 2016 to Friday, 15 January, 2016

Mn impurities in CaZnOS: insight from luminescence spectroscopy and density functional theory

kurt — Fri, 26 Jan 2018 07:53:23 +0000

J.J. Joos, K. Lejaeghere, K. Korthout, A. Feng, D. Poelman, P.F. Smet

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Talk

Conference / event / venue

Workshop on Charge Trapping Defects in Semiconductors and Insulators

York, UK

Monday, 20 March, 2017 to Tuesday, 21 March, 2017

Luminescence of Mn in CaZnOS: from energy levels to applications

kurt — Sat, 11 Feb 2017 10:16:54 +0000

J.J. Joos, A. Feng, K. Lejaeghere, K. Hemelsoet, P.F. Smet

ISBN/ISSN:

Talk

Conference / event / venue

19th International Conference on Defects in Insulating Materials

Lyon, France

Friday, 10 June, 2016 to Wednesday, 15 June, 2016

Electronic structure and applications of CaZnOS:Mn phosphors

kurt — Sat, 11 Feb 2017 10:15:18 +0000

J.J. Joos, K. Lejaeghere, A. Feng, K. Hemelsoet, P.F. Smet

ISBN/ISSN:

Talk

Conference / event / venue

6th International Conference on Excited States of Transition Elements

Polanica-Zdrój, Poland

Sunday, 21 August, 2016 to Friday, 26 August, 2016

Combined theoretical-experimental study of chromium doped zinc gallate phosphor

arthur — Wed, 09 Sep 2015 11:03:16 +0000

A. De Vos, D.E.P. Vanpoucke, K. Lejaeghere, J.J. Joos, P.F. Smet, K. Hemelsoet

ISBN/ISSN:

Poster

Conference / event / venue

IAP Annual meeting

Hasselt

Friday, 11 September, 2015

Abstract (private)

Abstract_Poster.pdf

Combined theoretical-experimental study of chromium doped zinc gallate phosphor

arthur — Wed, 09 Sep 2015 10:59:45 +0000

A. De Vos, K. Lejaeghere, D.E.P. Vanpoucke, J.J. Joos, P.F. Smet, K. Hemelsoet

ISBN/ISSN:

Poster

Conference / event / venue

XVIITH INTERNATIONAL KRUTYN SUMMER SCHOOL 2015

Krutyń, Poland

Sunday, 14 June, 2015 to Saturday, 20 June, 2015

Abstract (private)

Abstract_Poster.pdf